2-methoxyethyl 9-[(2-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

• ChemBase编号: 386601
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)OCCOC)CCC2(CC1)CCN(Cc1c(C#N)cccc1)CC2
• Canonical SMILES: COCCOC(=O)N1CCC2(CC1)CCN(CC2)Cc1ccccc1C#N
• InChI: InChI=1S/C21H29N3O3/c1-26-14-15-27-20(25)24-12-8-21(9-13-24)6-10-23(11-7-21)17-19-5-3-2-4-18(19)16-22/h2-5H,6-15,17H2,1H3
• InChIKey: JCEAQEKVXOFQHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 9-[(2-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• IUPAC传统名: 2-methoxyethyl 9-[(2-cyanophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• 别名: 2-methoxyethyl 9-(2-cyanobenzyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

理论计算性质

JChem

• 极化表面积: 65.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.35048917
• LogD (pH = 7.4): 1.4231648
• Log P: 2.2504847
• 摩尔折射率: 104.9512 cm^3
• 极化性: 40.60152 Å^3

Provided by Chembridge

• 极化表面积: 65.8 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.63